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  • 1. Cuquejo-Cid, A.
    et al.
    Garcia Fernandez, Alberto
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Popescu, C.
    Bermúdez-García, J. M.
    Señarís-Rodríguez, M. A.
    Castro-García, S.
    Vázquez-García, D.
    Sánchez-Andújar, M.
    Anomalous and colossal thermal expansion, photoluminescence, and dielectric properties in lead halide-layered perovskites with cyclohexylammonium and cyclopentylammonium cations2022In: iScience, ISSN 2589-0042, Vol. 25, no 6, p. 104450-, article id 104450Article in journal (Refereed)
    Abstract [en]

    A detailed study of lead halide-layered perovskites with general formula A2PbX4 (where A is cyclohexylammonium (CHA) or cyclopentylammonium (CPA) cation and X is Cl− or Br− anion) is presented. Using variable temperature synchrotron X-ray powder diffraction, we observe that these compounds exhibit diverse crystal structures above room temperature. Very interestingly, we report some unconventional thermomechanical responses such as uniaxial negative thermal expansion and colossal positive thermal expansion in a perpendicular direction. For the polymorphs of (CHA)2PbBr4, the volumetric thermal expansion coefficient is among the highest reported for any extended inorganic crystalline solid, reaching 480 MK−1. The phase transitions are confirmed by calorimetry and dielectric measurements, where the dielectric versus temperature curves show anomalies related with the order-disorder phase transitions. In addition, these compounds exhibit a broad photoluminescence (PL) emission with a large Stokes shift, which is related with an exciton PL emission. 

  • 2.
    Cuquejo-Cid, Alberto
    et al.
    Univ A Coruna, Fac Sci, Dept Chem, Campus A Coruna, La Coruna 15071, Spain.;Univ A Coruna, CICA, Campus A Coruna, La Coruna 15071, Spain..
    Garcia-Fernandez, Alberto
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Garcia-Ben, Javier
    Univ A Coruna, Fac Sci, Dept Chem, Campus A Coruna, La Coruna 15071, Spain.;Univ A Coruna, CICA, Campus A Coruna, La Coruna 15071, Spain..
    Senaris-Rodriguez, Maria A.
    Univ A Coruna, Fac Sci, Dept Chem, Campus A Coruna, La Coruna 15071, Spain.;Univ A Coruna, CICA, Campus A Coruna, La Coruna 15071, Spain..
    Castro-Garcia, Socorro
    Univ A Coruna, Fac Sci, Dept Chem, Campus A Coruna, La Coruna 15071, Spain.;Univ A Coruna, CICA, Campus A Coruna, La Coruna 15071, Spain..
    Sanchez-Andujar, Manuel
    Univ A Coruna, Fac Sci, Dept Chem, Campus A Coruna, La Coruna 15071, Spain.;Univ A Coruna, CICA, Campus A Coruna, La Coruna 15071, Spain..
    Vazquez-Garcia, Digna
    Univ A Coruna, Fac Sci, Dept Chem, Campus A Coruna, La Coruna 15071, Spain.;Univ A Coruna, CICA, Campus A Coruna, La Coruna 15071, Spain..
    Photoluminescent and vapochromic properties of the Mn(II)-doped (C6H11NH3)(2)PbBr4 layered organic-inorganic hybrid perovskite2021In: Polyhedron, ISSN 0277-5387, E-ISSN 1873-3719, Vol. 193, article id 114840Article in journal (Refereed)
    Abstract [en]

    By a wet-chemistry route we have been able to effectively dope the CHA(2)PbBr(4) compound, a ferroelectric compound with photovoltaic effect, with different amounts of Mn2+ obtaining three pure compounds CHA(2)Pb(1-x)Mn(x)Br(4) with x = 0.05, 0.07 and 0.11. At room temperature the crystal structure of these new Mn-doped compounds present an orthorhombic symmetric with polar space group Cmc2(1), as in the case of the undoped compoud (x = 0). Very interestingly, the doped compounds exhibit a broad PL emissions at room temperature, with a maximum around 605 nm and a long PL lifetime (similar to 0.55 ms), whose intensity increases further upon cooling. The observed PL emission is induced from an energy transfer from host semiconductor to the d-orbitals of Mn2+ cation. In addition, we have explored the capability of these materials to act as chemical sensors for volatile organic compounds and report the selective luminescence vapochromic response in this family of compounds. Therefore, the here presented Mn-doped CHA(2)Pb(1-x)MnxBr4 compounds belong to the scarce and desirable group of multifunctional materials, where not only ferroelectric and photovoltaic properties can coexist but also photoluminescence and vapochromic properties, rendering them extremely interesting for a large number of potential practical applications.

  • 3.
    Garcia Fernandez, Alberto
    et al.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Kammlander, Birgit
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Riva, Stefania
    Division of X-ray Photon Science, Department of Physics and Astronomy, Uppsala University, Uppsala, 751 20, Sweden.
    Kühn, Danilo
    Institute Methods and Instrumentation for Synchrotron Radiation Research PSISRR, Helmholtz-Zentrum Berlin für Materialien und Energie, Albert-Einstein-Straße 15, Berlin, 12489, Germany.
    Svanström, Sebastian
    Division of X-ray Photon Science, Department of Physics and Astronomy, Uppsala University, Uppsala, 751 20, Sweden.
    Rensmo, Håkan
    Division of X-ray Photon Science, Department of Physics and Astronomy, Uppsala University, Uppsala, 751 20, Sweden.
    Cappel, Ute B.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Interface Energy Alignment between Lead Halide Perovskite Single Crystals and TIPS-Pentacene2023In: Inorganic Chemistry, ISSN 0020-1669, E-ISSN 1520-510X, Vol. 62, no 38, p. 15412-15420Article in journal (Refereed)
    Abstract [en]

    At present, there is a huge development in optoelectronic applications using lead halide perovskites. Considering that device performance is largely governed by the transport of charges across interfaces and, therefore, the interfacial electronic structure, fundamental investigations of perovskite interfaces are highly necessary. In this study, we use high-resolution soft X-ray photoelectron spectroscopy based on synchrotron radiation to explore the interfacial energetics for the molecular layer of TIPS-pentacene and lead halide perovskite single crystals. We perform ultrahigh vacuum studies on multiple thicknesses of an in situ formed interface of TIPS-pentacene with four different in situ cleaved perovskite single crystals (MAPbI3, MAPbBr3, FAPbBr3, and CsxFA1-xPbBryI3-y). Our findings reveal a substantial shift of the TIPS-pentacene energy levels toward higher binding energies with increasing thickness, while the perovskite energy levels remain largely unaffected regardless of their composition. These shifts can be interpreted as band bending in the TIPS-pentacene, and such effects should be considered when assessing the energy alignment at perovskite/organic transport material interfaces. Furthermore, we were able to follow a reorganization on the MAPbI3 surface with the transformation of the surface C 1s into bulk C 1s.

  • 4.
    Garcia Fernandez, Alberto
    et al.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Svanström, Sebastian
    Uppsala Univ, Dept Phys & Astron, Div Xray Photon Sci, Condensed Matter Phys Energy Mat, Box 516, SE-75120 Uppsala, Sweden..
    Sterling, Cody M.
    Stockholm Univ, AlbaNova Univ Ctr, Dept Phys, S-10691 Stockholm, Sweden..
    Gangan, Abhijeet
    Stockholm Univ, AlbaNova Univ Ctr, Dept Phys, S-10691 Stockholm, Sweden..
    Erbing, Axel
    Stockholm Univ, AlbaNova Univ Ctr, Dept Phys, S-10691 Stockholm, Sweden..
    Kamal, Chinnathambi
    Stockholm Univ, AlbaNova Univ Ctr, Dept Phys, S-10691 Stockholm, Sweden.;Raja Ramanna Ctr Adv Technol, Theory & Simulat Lab, HRDS, Indore 452013, Madhya Pradesh, India.;Homi Bhabha Natl Inst, Training Sch Complex, Mumbai 400094, Maharashtra, India..
    Sloboda, Tamara
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Kammlander, Birgit
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Man, Gabriel J.
    Uppsala Univ, Dept Phys & Astron, Div Xray Photon Sci, Condensed Matter Phys Energy Mat, Box 516, SE-75120 Uppsala, Sweden..
    Rensmo, Håkan
    Uppsala Univ, Dept Phys & Astron, Div Xray Photon Sci, Condensed Matter Phys Energy Mat, Box 516, SE-75120 Uppsala, Sweden..
    Odelius, Michael
    Stockholm Univ, AlbaNova Univ Ctr, Dept Phys, S-10691 Stockholm, Sweden..
    Cappel, Ute B.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Experimental and Theoretical Core Level and Valence Band Analysis of Clean Perovskite Single Crystal Surfaces2022In: Small, ISSN 1613-6810, E-ISSN 1613-6829, Vol. 18, no 13, article id 2106450Article in journal (Refereed)
    Abstract [en]

    A detailed understanding of the surface and interface properties of lead halide perovskites is of interest for several applications, in which these materials may be used. To develop this understanding, the study of clean crystalline surfaces can be an important stepping stone. In this work, the surface properties and electronic structure of two different perovskite single crystal compositions (MAPbI(3) and Cs(x)FA(1-)(x)PbI(3)) are investigated using synchrotron-based soft X-ray photoelectron spectroscopy (PES), molecular dynamics simulations, and density functional theory. The use of synchrotron-based soft X-ray PES enables high surface sensitivity and nondestructive depth-profiling. Core level and valence band spectra of the single crystals are presented. The authors find two carbon 1s contributions at the surface of MAPbI(3) and assign these to MA(+) ions in an MAI-terminated surface and to MA(+) ions below the surface. It is estimated that the surface is predominantly MAI-terminated but up to 30% of the surface can be PbI2-terminated. The results presented here can serve as reference spectra for photoelectron spectroscopy investigations of technologically relevant polycrystalline thin films, and the findings can be utilized to further optimize the design of device interfaces.

  • 5.
    Garcia-Ben, Javier
    et al.
    Univ A Coruna, Ctr Investigac Cient Avanzadas CICA, Quimolmat, Rua Carballeiras, La Coruna 15071, Spain.;Univ A Coruna, Dept Quim, Fac Ciencias, Campus Zapateira, La Coruna 15008, Spain..
    Garcia Fernandez, Alberto
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Dafonte-Rodriguez, Pedro
    Univ A Coruna, Ctr Investigac Cient Avanzadas CICA, Quimolmat, Rua Carballeiras, La Coruna 15071, Spain.;Univ A Coruna, Dept Quim, Fac Ciencias, Campus Zapateira, La Coruna 15008, Spain..
    Delgado-Ferreiro, Ignacio
    Univ A Coruna, Ctr Investigac Cient Avanzadas CICA, Quimolmat, Rua Carballeiras, La Coruna 15071, Spain.;Univ A Coruna, Dept Quim, Fac Ciencias, Campus Zapateira, La Coruna 15008, Spain..
    Cappel, Ute B.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Castro-Garcia, Socorro
    Univ A Coruna, Ctr Investigac Cient Avanzadas CICA, Quimolmat, Rua Carballeiras, La Coruna 15071, Spain.;Univ A Coruna, Dept Quim, Fac Ciencias, Campus Zapateira, La Coruna 15008, Spain..
    Sanchez-Andujar, Manuel
    Univ A Coruna, Ctr Investigac Cient Avanzadas CICA, Quimolmat, Rua Carballeiras, La Coruna 15071, Spain.;Univ A Coruna, Dept Quim, Fac Ciencias, Campus Zapateira, La Coruna 15008, Spain..
    Manuel Bermudez-Garcia, Juan
    Univ A Coruna, Ctr Investigac Cient Avanzadas CICA, Quimolmat, Rua Carballeiras, La Coruna 15071, Spain.;Univ A Coruna, Dept Quim, Fac Ciencias, Campus Zapateira, La Coruna 15008, Spain..
    Antonia Senaris-Rodriguez, Maria
    Univ A Coruna, Ctr Investigac Cient Avanzadas CICA, Quimolmat, Rua Carballeiras, La Coruna 15071, Spain.;Univ A Coruna, Dept Quim, Fac Ciencias, Campus Zapateira, La Coruna 15008, Spain..
    Narrowing the tolerance factor limits for hybrid organic-inorganic dicyanamide-perovskites2022In: Journal of Solid State Chemistry, ISSN 0022-4596, E-ISSN 1095-726X, Vol. 316, p. 123635-, article id 123635Article in journal (Refereed)
    Abstract [en]

    In this work we focus in setting the limits of the tolerance factor and the size of the A-cations that stabilize the perovskite structure in hybrid dicyanamide compounds [A][Mn(dca)3]. For this purpose, we propose an alter-native, simple approach to calculate a more realistic effective ionic radius for the large and anisotropic A-cations often present in these type of compounds. We test the proposed procedure by analysing the crystal structures of [A][Mn(dca)3] dicyanamide hybrids reported in the literature and recalculating the tolerance factors of such compounds, as well as by preparing five new [A][Mn(dca)3] members, discussing also the influence of the A -cation shape in the stability limits of the perovskite structure. Interestingly, such methodology is not only useful to develop new compounds of the emerging family of (multi)functional multi(stimuli)-responsive dicyanamide materials but can also be applied to other hybrid organic-inorganic perovskites and related materials.

  • 6.
    Garcia-Fernandez, Alberto
    et al.
    KTH Royal Inst Technol, Dept Chem, Div Appl Phys Chem, S-10044 Stockholm, Sweden..
    Kammlander, Birgit
    KTH Royal Inst Technol, Dept Chem, Div Appl Phys Chem, S-10044 Stockholm, Sweden..
    Riva, Stefania
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
    Kuehn, Danilo
    Helmholtz Zentrum Berlin Mat & Energie, Inst Methods & Instrumentat Synchrotron Radiat Re, D-12489 Berlin, Germany..
    Svanström, Sebastian
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy. Uppsala Univ, Dept Phys & Astron, Div Xray Photon Sci, S-75120 Uppsala, Sweden..
    Rensmo, Håkan
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Condensed Matter Physics of Energy Materials.
    Cappel, Ute B.
    Interface Energy Alignment between Lead Halide Perovskite Single Crystals and TIPS-Pentacene2023In: Inorganic Chemistry, ISSN 0020-1669, E-ISSN 1520-510X, Vol. 62, no 38, p. 15412-15420Article in journal (Refereed)
    Abstract [en]

    At present, there is a huge development in optoelectronic applications using lead halide perovskites. Considering that device performance is largely governed by the transport of charges across interfaces and, therefore, the interfacial electronic structure, fundamental investigations of perovskite interfaces are highly necessary. In this study, we use high-resolution soft X-ray photoelectron spectroscopy based on synchrotron radiation to explore the interfacial energetics for the molecular layer of TIPS-pentacene and lead halide perovskite single crystals. We perform ultrahigh vacuum studies on multiple thicknesses of an in situ formed interface of TIPS-pentacene with four different in situ cleaved perovskite single crystals (MAPbI(3), MAPbBr(3), FAPbBr(3), and Cs(x)FA(1-x)PbBr(y)I(3-y)). Our findings reveal a substantial shift of the TIPS-pentacene energy levels toward higher binding energies with increasing thickness, while the perovskite energy levels remain largely unaffected regardless of their composition. These shifts can be interpreted as band bending in the TIPS-pentacene, and such effects should be considered when assessing the energy alignment at perovskite/organic transport material interfaces. Furthermore, we were able to follow a reorganization on the MAPbI3 surface with the transformation of the surface C 1s into bulk C 1s.

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  • 7.
    García-Fernández, Alberto
    et al.
    KTH Royal Inst Technol, Dept Chem, Div Appl Phys Chem, S-10044 Stockholm, Sweden.
    Kammlander, Birgit
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Condensed Matter Physics of Energy Materials. KTH Royal Inst Technol, Dept Chem, Div Appl Phys Chem, S-10044 Stockholm, Sweden..
    Riva, Stefania
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Condensed Matter Physics of Energy Materials.
    Rensmo, Håkan
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Condensed Matter Physics of Energy Materials.
    Cappel, Ute B.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Condensed Matter Physics of Energy Materials. KTH Royal Inst Technol, Dept Chem, Div Appl Phys Chem, S-10044 Stockholm, Sweden.
    Composition dependence of X-ray stability and degradation mechanisms at lead halide perovskite single crystal surfaces2024In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 26, no 2, p. 1000-1010Article in journal (Refereed)
    Abstract [en]

    The multiple applications of lead halide perovskite materials and the extensive use of X-ray based techniques to characterize them highlight a need to understand their stability under X-ray irradiation. Here, we present a study where the X-ray stability of five different lead halide perovskite compositions (MAPbI3, MAPbCl3, MAPbBr3, FAPbBr3, CsPbBr3) was investigated using photoelectron spectroscopy. To exclude effects of thin film formation on the observed degradation behaviors, we studied clean surfaces of single crystals. Different X-ray resistance and degradation mechanisms were observed depending on the crystal composition. Overall, perovskites based on the MA+ cation were found to be less stable than those based on FA+ or Cs+. Metallic lead formed most easily in the chloride perovskite, followed by bromide, and only very little metallic lead formation was observed for MAPbI3. MAPbI3 showed one main degradation process, which was the radiolysis of MAI. Multiple simultaneous degradation processes were identified for the bromide compositions. These processes include ion migration towards the perovskite surface and the formation of volatile and solid products in addition to metallic lead. Lastly, CsBr formed as a solid degradation product on the surface of CsPbBr3.

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    fulltext
  • 8. Jacobsson, T. J.
    et al.
    Hultqvist, A.
    Garcia Fernandez, Alberto
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Anand, A.
    Al-Ashouri, A.
    Hagfeldt, A.
    Crovetto, A.
    Abate, A.
    Ricciardulli, A. G.
    Vijayan, A.
    Kulkarni, A.
    Anderson, A. Y.
    Darwich, B. P.
    Yang, B.
    Coles, B. L.
    Perini, C. A. R.
    Rehermann, C.
    Ramirez, D.
    Fairen-Jimenez, D.
    Di Girolamo, D.
    Jia, D.
    Avila, E.
    Juarez-Perez, E. J.
    Baumann, F.
    Mathies, F.
    González, G. S. A.
    Boschloo, G.
    Nasti, G.
    Paramasivam, G.
    Martínez-Denegri, G.
    Näsström, H.
    Michaels, H.
    Köbler, H.
    Wu, H.
    Benesperi, I.
    Dar, M. I.
    Bayrak Pehlivan, I.
    Gould, I. E.
    Vagott, J. N.
    Dagar, J.
    Kettle, J.
    Yang, J.
    Li, J.
    Smith, J. A.
    Pascual, J.
    Jerónimo-Rendón, J. J.
    Montoya, J. F.
    Correa-Baena, J. -P
    Qiu, J.
    Wang, J.
    Sveinbjörnsson, K.
    Hirselandt, K.
    Dey, K.
    Frohna, K.
    Mathies, L.
    Castriotta, L. A.
    Aldamasy, M. H.
    Vasquez-Montoya, M.
    Ruiz-Preciado, M. A.
    Flatken, M. A.
    Khenkin, M. V.
    Grischek, M.
    Kedia, M.
    Saliba, M.
    Anaya, M.
    Veldhoen, M.
    Arora, N.
    Shargaieva, O.
    Maus, O.
    Game, O. S.
    Yudilevich, O.
    Fassl, P.
    Zhou, Q.
    Betancur, R.
    Munir, R.
    Patidar, R.
    Stranks, S. D.
    Alam, S.
    Kar, S.
    Unold, T.
    Abzieher, T.
    Edvinsson, T.
    David, T. W.
    Paetzold, U. W.
    Zia, W.
    Fu, W.
    Zuo, W.
    Schröder, V. R. F.
    Tress, W.
    Zhang, X.
    Chiang, Y. -H
    Iqbal, Z.
    Xie, Z.
    Unger, E.
    An open-access database and analysis tool for perovskite solar cells based on the FAIR data principles2022In: Nature Energy, E-ISSN 2058-7546, Vol. 7, no 1, p. 107-115Article in journal (Refereed)
    Abstract [en]

    Large datasets are now ubiquitous as technology enables higher-throughput experiments, but rarely can a research field truly benefit from the research data generated due to inconsistent formatting, undocumented storage or improper dissemination. Here we extract all the meaningful device data from peer-reviewed papers on metal-halide perovskite solar cells published so far and make them available in a database. We collect data from over 42,400 photovoltaic devices with up to 100 parameters per device. We then develop open-source and accessible procedures to analyse the data, providing examples of insights that can be gleaned from the analysis of a large dataset. The database, graphics and analysis tools are made available to the community and will continue to evolve as an open-source initiative. This approach of extensively capturing the progress of an entire field, including sorting, interactive exploration and graphical representation of the data, will be applicable to many fields in materials science, engineering and biosciences. 

  • 9.
    Jacobsson, T. Jesper
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Inorganic Chemistry. Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Physical Chemistry. Helmholtz Zentrum Berlin Mat & Energie GmbH, Young Investigator Grp Hybrid Mat Format & Scalin, Berlin, Germany.
    Hultqvist, Adam
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Materials Science and Engineering, Solar Cell Technology.
    García-Fernández, Alberto
    KTH Royal Inst Technol, Dept Chem, Div Appl Phys Chem, Stockholm, Sweden.
    Anand, Aman
    Friedrich Schiller Univ Jena, Ctr Energy & Environm Chem Jena, Jena, Germany.;Friedrich Schiller Univ Jena, Lab Organ & Macromol Chem IOMC, Jena, Germany.
    Al-Ashouri, Amran
    Helmholtz Zentrum Berlin Mat & Energie GmbH, Young Investigator Grp Perovskite Tandem Solar Ce, Berlin, Germany.
    Hagfeldt, Anders
    Ecole Polytech Fed Lausanne, Lab Photomol Sci, Inst Chem Sci & Engn, Lausanne, Switzerland.
    Crovetto, Andrea
    Helmholtz Zentrum Berlin Mat & Energie GmbH, Dept Struct & Dynam Energy Mat, Berlin, Germany.
    Abate, Antonio
    Helmholtz Zentrum Berlin Mat & Energie GmbH, Dept Novel Mat & Interfaces Photovolta Solar Cell, Berlin, Germany.
    Ricciardulli, Antonio Gaetano
    Tech Univ Darmstadt, Inst Mat Sci, Darmstadt, Germany.
    Vijayan, Anuja
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Physical Chemistry.
    Kulkarni, Ashish
    Forschungszentrum Julich, IEK5 Photovoltaics, Julich, Germany.
    Anderson, Assaf Y.
    Mat Zone, Tel Aviv, Israel.
    Darwich, Barbara Primera
    Ecole Polytech Fed Lausanne EPFL, Lab Mol Engn Optoelect Nanomat, Lausanne, Switzerland.
    Yang, Bowen
    Ecole Polytech Fed Lausanne, Lab Photomol Sci, Inst Chem Sci & Engn, Lausanne, Switzerland.
    Coles, Brendan L.
    Swansea Univ, Coll Engn, SPECIFIC, Swansea, W Glam, Wales.
    Perini, Carlo A. R.
    Georgia Inst Technol, Sch Mat Sci & Engn, Atlanta, GA 30332 USA.
    Rehermann, Carolin
    Helmholtz Zentrum Berlin Mat & Energie GmbH, Young Investigator Grp Hybrid Mat Format & Scalin, Berlin, Germany.
    Ramirez, Daniel
    Univ Antioquia, Fac Engn, Ctr Res Innovat & Dev Mat CIDEMAT, Medellin, Colombia.
    Fairen-Jimenez, David
    Univ Cambridge, Dept Chem Engn & Biotechnol, Adsorpt & Adv Mat Lab, Cambridge, England.
    Di Girolamo, Diego
    Univ Naples Federico II, Dept Chem Mat & Prod Engn, Naples, Italy.;Univ Roma La Sapienza, Dept Chem, Rome, Italy.
    Jia, Donglin
    Beihang Univ, Sch Mat Sci & Engn, Beijing, Peoples R China.
    Avila, Elena
    Univ Cambridge, Dept Chem Engn & Biotechnol, Adsorpt & Adv Mat Lab, Cambridge, England.
    Juarez-Perez, Emilio J.
    Univ Zaragoza, Aragon Agcy Res & Dev ARAID, CSIC, Inst Nanociencia & Mat Aragon INMA, Zaragoza, Spain.
    Baumann, Fanny
    Ecole Polytech Fed Lausanne, Lab Photomol Sci, Inst Chem Sci & Engn, Lausanne, Switzerland.;Lund Univ, Chem Phys & NanoLund, Lund, Sweden.
    Mathies, Florian
    Helmholtz Zentrum Berlin Mat & Energie GmbH, Young Investigator Grp Hybrid Mat Format & Scalin, Berlin, Germany.
    Gonzalez, G. S. Anaya
    Benemerita Univ Autonoma Puebla, CIDS ICUAP, Puebla, Mexico.
    Boschloo, Gerrit
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Physical Chemistry.
    Nasti, Giuseppe
    Univ Naples Federico II, Dept Chem Mat & Prod Engn, Naples, Italy.
    Paramasivam, Gopinath
    Helmholtz Zentrum Berlin Mat & Energie GmbH, Young Investigator Grp Hybrid Mat Format & Scalin, Berlin, Germany.;TU Berlin, Fac Elect Engn & Comp Sci 4, Berlin, Germany.
    Martinez-Denegri, Guillermo
    Barcelona Inst Sci & Technol, ICFO Inst Ciencies Foton, Castelldefels, Spain.
    Nasstrom, Hampus
    Helmholtz Zentrum Berlin Mat & Energie GmbH, Young Investigator Grp Hybrid Mat Format & Scalin, Berlin, Germany.
    Michaels, Hannes
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Physical Chemistry.
    Kobler, Hans
    Helmholtz Zentrum Berlin Mat & Energie GmbH, Dept Novel Mat & Interfaces Photovolta Solar Cell, Berlin, Germany.
    Wu, Hua
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Physical Chemistry.
    Benesperi, Iacopo
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Physical Chemistry.
    Dar, M. Ibrahim
    Univ Cambridge, Cavendish Lab, Cambridge, England.
    Bayrak Pehlivan, Ilknur
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Materials Science and Engineering, Solid State Physics.
    Gould, Isaac E.
    Univ Colorado, Mat Sci & Engn, Boulder, CO 80309 USA.;Natl Renewable Energy Lab, Golden, CO USA.
    Vagott, Jacob N.
    Georgia Inst Technol, Sch Mat Sci & Engn, Atlanta, GA 30332 USA.
    Dagar, Janardan
    Helmholtz Zentrum Berlin Mat & Energie GmbH, Young Investigator Grp Hybrid Mat Format & Scalin, Berlin, Germany.
    Kettle, Jeff
    Univ Glasgow, James Watt Sch Engn, Glasgow, Lanark, Scotland.
    Yang, Jie
    Linköping Univ, Dept Phys Chem & Biol IFM, Linköping, Sweden.
    Li, Jinzhao
    Helmholtz Zentrum Berlin Mat & Energie GmbH, Young Investigator Grp Hybrid Mat Format & Scalin, Berlin, Germany.
    Smith, Joel A.
    Univ Sheffield, Dept Phys & Astron, Sheffield, S Yorkshire, England.;Univ Oxford, Dept Phys, Clarendon Lab, Oxford, England.
    Pascual, Jorge
    Helmholtz Zentrum Berlin Mat & Energie GmbH, Dept Novel Mat & Interfaces Photovolta Solar Cell, Berlin, Germany.
    Jeronimo-Rendon, Jose J.
    Univ Stuttgart, Inst Photovolta IPV, Stuttgart, Germany.
    Montoya, Juan Felipe
    Univ Antioquia, Fac Engn, Ctr Res Innovat & Dev Mat CIDEMAT, Medellin, Colombia.
    Correa-Baena, Juan-Pablo
    Georgia Inst Technol, Sch Mat Sci & Engn, Atlanta, GA 30332 USA.
    Qiu, Junming
    Beihang Univ, Sch Mat Sci & Engn, Beijing, Peoples R China.
    Wang, JunXin
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Materials Science and Engineering, Solid State Physics. Univ Oxford, Dept Chem, Chem Res Lab, Oxford, England.
    Sveinbjornsson, Kari
    Helmholtz Zentrum Berlin Mat & Energie GmbH, Young Investigator Grp Perovskite Tandem Solar Ce, Berlin, Germany.
    Hirselandt, Katrin
    Helmholtz Zentrum Berlin Mat & Energie GmbH, Young Investigator Grp Hybrid Mat Format & Scalin, Berlin, Germany.
    Dey, Krishanu
    Univ Cambridge, Cavendish Lab, Cambridge, England.
    Frohna, Kyle
    Univ Cambridge, Cavendish Lab, Cambridge, England.
    Mathies, Lena
    Martin Luther Univ Halle Wittenberg, Interdisziplinares Res Zentrum Mat Wissensch, Halle, Germany.
    Castriotta, Luigi A.
    Univ Roma Tor Vergata, Ctr Hybrid & Organ Solar Energy, Elect Engn Dept, Rome, Italy.
    Aldamasy, Mahmoud H.
    Helmholtz Zentrum Berlin Mat & Energie GmbH, Dept Novel Mat & Interfaces Photovolta Solar Cell, Berlin, Germany.;Egyptian Petr Res Inst, Nasr City, Egypt.
    Vasquez-Montoya, Manuel
    Helmholtz Zentrum Berlin Mat & Energie GmbH, Young Investigator Grp Hybrid Mat Format & Scalin, Berlin, Germany.;Univ Antioquia, Fac Engn, Ctr Res Innovat & Dev Mat CIDEMAT, Medellin, Colombia.
    Ruiz-Preciado, Marco A.
    Karlsruhe Inst Technol, Inst Microstruct Technol, Eggenstein Leopoldshafen, Germany.;Karlsruhe Inst Technol, Light Technol Inst, Karlsruhe, Germany.
    Flatken, Marion A.
    Helmholtz Zentrum Berlin Mat & Energie GmbH, Dept Novel Mat & Interfaces Photovolta Solar Cell, Berlin, Germany.
    Khenkin, Mark, V
    Helmholtz Zentrum Berlin Mat & Energie GmbH, PVcomB, Berlin, Germany.
    Grischek, Max
    Helmholtz Zentrum Berlin Mat & Energie GmbH, Young Investigator Grp Perovskite Tandem Solar Ce, Berlin, Germany.;Univ Potsdam, Inst Phys & Astron, Potsdam, Germany.
    Kedia, Mayank
    Forschungszentrum Julich, IEK5 Photovoltaics, Julich, Germany.;Univ Stuttgart, Inst Photovolta IPV, Stuttgart, Germany.
    Saliba, Michael
    Forschungszentrum Julich, IEK5 Photovoltaics, Julich, Germany.;Univ Stuttgart, Inst Photovolta IPV, Stuttgart, Germany.
    Anaya, Miguel
    Univ Cambridge, Cavendish Lab, Cambridge, England.;Univ Cambridge, Dept Chem Engn & Biotechnol, Cambridge, England.
    Veldhoen, Misha
    Mat Zone, Tel Aviv, Israel.
    Arora, Neha
    Univ Cambridge, Cavendish Lab, Cambridge, England.
    Shargaieva, Oleksandra
    Helmholtz Zentrum Berlin Mat & Energie GmbH, Young Investigator Grp Hybrid Mat Format & Scalin, Berlin, Germany.
    Maus, Oliver
    Helmholtz Zentrum Berlin Mat & Energie GmbH, Young Investigator Grp Hybrid Mat Format & Scalin, Berlin, Germany.
    Game, Onkar S.
    Univ Sheffield, Dept Phys & Astron, Sheffield, S Yorkshire, England.
    Yudilevich, Ori
    Mat Zone, Tel Aviv, Israel.
    Fassl, Paul
    Karlsruhe Inst Technol, Inst Microstruct Technol, Eggenstein Leopoldshafen, Germany.;Karlsruhe Inst Technol, Light Technol Inst, Karlsruhe, Germany.
    Zhou, Qisen
    Beihang Univ, Sch Mat Sci & Engn, Beijing, Peoples R China.
    Betancur, Rafael
    Univ Antioquia, Fac Engn, Ctr Res Innovat & Dev Mat CIDEMAT, Medellin, Colombia.
    Munir, Rahim
    Helmholtz Zentrum Berlin Mat & Energie GmbH, Young Investigator Grp Hybrid Mat Format & Scalin, Berlin, Germany.
    Patidar, Rahul
    Swansea Univ, Coll Engn, SPECIFIC, Swansea, W Glam, Wales.
    Stranks, Samuel D.
    Univ Cambridge, Cavendish Lab, Cambridge, England.;Univ Cambridge, Dept Chem Engn & Biotechnol, Cambridge, England.
    Alam, Shahidul
    Friedrich Schiller Univ Jena, Ctr Energy & Environm Chem Jena, Jena, Germany.;Friedrich Schiller Univ Jena, Lab Organ & Macromol Chem IOMC, Jena, Germany.;King Abdullah Univ Sci & Technol KAUST, KAUST Solar Ctr, Phys Sci & Engn Div, Thuwal, Saudi Arabia.
    Kar, Shaoni
    Nanyang Technol Univ ERI N, Interdisciplinary Grad Sch, Energy Res Inst, Singapore, Singapore.
    Unold, Thomas
    Helmholtz Zentrum Berlin Mat & Energie GmbH, Dept Struct & Dynam Energy Mat, Berlin, Germany.
    Abzieher, Tobias
    Karlsruhe Inst Technol, Light Technol Inst, Karlsruhe, Germany.
    Edvinsson, Tomas
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Materials Science and Engineering, Solid State Physics.
    David, Tudur Wyn
    Bangor Univ, Sch Comp Sci & Elect Engn, Bangor, Gwynedd, Wales.
    Paetzold, Ulrich W.
    Karlsruhe Inst Technol, Inst Microstruct Technol, Eggenstein Leopoldshafen, Germany.;Karlsruhe Inst Technol, Light Technol Inst, Karlsruhe, Germany.
    Zia, Waqas
    Forschungszentrum Julich, IEK5 Photovoltaics, Julich, Germany.;Univ Stuttgart, Inst Photovolta IPV, Stuttgart, Germany.
    Fu, Weifei
    Tech Univ Darmstadt, Inst Mat Sci, Darmstadt, Germany.
    Zuo, Weiwei
    Univ Stuttgart, Inst Photovolta IPV, Stuttgart, Germany.
    Schroeder, Vincent R. F.
    Helmholtz Zentrum Berlin Mat & Energie GmbH, Berlin, Germany.;Humboldt Univ, Dept Phys, Dept Chem, IRIS Adlershof, Berlin, Germany.
    Tress, Wolfgang
    Zurich Univ Appl Sci, Inst Computat Phys, Novel Semicond Devices Grp, Winterthur, Switzerland.
    Zhang, Xiaoliang
    Beihang Univ, Sch Mat Sci & Engn, Beijing, Peoples R China.
    Chiang, Yu-Hsien
    Univ Cambridge, Cavendish Lab, Cambridge, England.
    Iqbal, Zafar
    Helmholtz Zentrum Berlin Mat & Energie GmbH, Dept Novel Mat & Interfaces Photovolta Solar Cell, Berlin, Germany.
    Xie, Zhiqiang
    Univ York, Dept Phys, York, N Yorkshire, England.
    Unger, Eva
    Helmholtz Zentrum Berlin Mat & Energie GmbH, Young Investigator Grp Hybrid Mat Format & Scalin, Berlin, Germany.;Lund Univ, Chem Phys & NanoLund, Lund, Sweden.
    An open-access database and analysis tool for perovskite solar cells based on the FAIR data principles2022In: Nature Energy, E-ISSN 2058-7546, Vol. 7, no 1, p. 107-115Article in journal (Refereed)
    Abstract [en]

    Making large datasets findable, accessible, interoperable and reusable could accelerate technology development. Now, Jacobsson et al. present an approach to build an open-access database and analysis tool for perovskite solar cells. Large datasets are now ubiquitous as technology enables higher-throughput experiments, but rarely can a research field truly benefit from the research data generated due to inconsistent formatting, undocumented storage or improper dissemination. Here we extract all the meaningful device data from peer-reviewed papers on metal-halide perovskite solar cells published so far and make them available in a database. We collect data from over 42,400 photovoltaic devices with up to 100 parameters per device. We then develop open-source and accessible procedures to analyse the data, providing examples of insights that can be gleaned from the analysis of a large dataset. The database, graphics and analysis tools are made available to the community and will continue to evolve as an open-source initiative. This approach of extensively capturing the progress of an entire field, including sorting, interactive exploration and graphical representation of the data, will be applicable to many fields in materials science, engineering and biosciences.

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  • 10.
    Kammlander, Birgit
    et al.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Svanström, S.
    Kühn, D.
    Johansson, F. O. L.
    Sinha, S.
    Rensmo, H.
    Garcia Fernandez, Alberto
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Cappel, Ute B.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Thermal degradation of lead halide perovskite surfaces2022In: Chemical Communications, ISSN 1359-7345, E-ISSN 1364-548X, Vol. 58, no 97, p. 13523-13526Article in journal (Refereed)
    Abstract [en]

    Commercial use of lead halide perovskites requires improved thermal stability and therefore a better understanding of their degradation mechanisms. The thermal degradation of three clean perovskite single crystal surfaces (MAPbI3, MAPbBr3, FAPbBr3) was investigated using synchrotron-based photoelectron spectroscopy. Central findings are that the halide has a large impact on thermal stability and that the degradation of formamidnium results in the formation of a new organic species at the FAPbBr3 crystal surface. 

  • 11.
    Sloboda, Tamara
    et al.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Johansson, Fredrik
    KTH, School of Engineering Sciences (SCI), Applied Physics. Sorbonne Univ, CNRS, Inst NanoSci Paris, INSP, F-75005 Paris, France..
    Kammlander, Birgit
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Berggren, Elin
    Uppsala Univ, Dept Phys & Astron, Div Xray Photon Sci, Box 516, S-75120 Uppsala, Sweden..
    Svanstrom, Sebastian
    Uppsala Univ, Dept Phys & Astron, Div Xray Photon Sci, Box 516, S-75120 Uppsala, Sweden..
    Garcia Fernandez, Alberto
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Lindblad, Andreas
    Uppsala Univ, Dept Phys & Astron, Div Xray Photon Sci, Box 516, S-75120 Uppsala, Sweden..
    Cappel, Ute B.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Unravelling the ultrafast charge dynamics in PbS quantum dots through resonant Auger mapping of the sulfur K-edge2022In: RSC Advances, E-ISSN 2046-2069, Vol. 12, no 49, p. 31671-31679Article in journal (Refereed)
    Abstract [en]

    There is a great fundamental interest in charge dynamics of PbS quantum dots, as they are promising for application in photovoltaics and other optoelectronic devices. The ultrafast charge transport is intriguing, offering insight into the mechanism of electron tunneling processes within the material. In this study, we investigated the charge transfer times of PbS quantum dots of different sizes and non-quantized PbS reference materials by comparing the propensity of localized or delocalized decays of sulfur 1s core hole states excited by X-rays. We show that charge transfer times in PbS quantum dots decrease with excitation energy and are similar at high excitation energy for quantum dots and non-quantized PbS. However, at low excitation energies a distinct difference in charge transfer time is observed with the fastest charge transfer in non-quantized PbS and the slowest in the smallest quantum dots. Our observations can be explained by iodide ligands on the quantum dots creating a barrier for charge transfer, which reduces the probability of interparticle transfer at low excitation energies. The probability of intraparticle charge transfer is limited by the density of available states which we describe according to a wave function in a quantum well model. The stronger quantum confinement effect in smaller PbS quantum dots is manifested as longer charge transfer times relative to the larger quantum dots at low excitation energies.

  • 12.
    Sloboda, Tamara
    et al.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Johansson, Fredrik
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry. Sorbonne Université, CNRS, Institut des NanoSciences de Paris, INSP, F-75005, Paris, France.
    Kammlander, Birgit
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Berggren, Elin
    Division of X-ray Photon Science, Department of Physics and Astronomy, Uppsala University, Box 516, SE-751 20, Uppsala, Sweden.
    Svanström, Sebastian
    Division of X-ray Photon Science, Department of Physics and Astronomy, Uppsala University, Box 516, 751 20 Uppsala, Sweden.
    Garcia Fernandez, Alberto
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Lindblad, Andreas
    Division of X-ray Photon Science, Department of Physics and Astronomy, Uppsala University, Box 516, SE-751 20, Uppsala, Sweden.
    Cappel, Ute B.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Unravelling the ultrafast charge dynamics in PbS quantum dotsthrough resonant Auger mapping of the sulfur K-edgeManuscript (preprint) (Other academic)
    Abstract [en]

    There is a great fundamental interest in charge dynamics of PbS quantum dots, as they arepromising for application in photovoltaics and other optoelectronic devices. The ultrafastcharge transport is intriguing, offering insight into the mechanism of electron tunnelingprocesses within the material. In this study we investigated the charge transfer times of PbSquantum dots of different sizes and non-quantized PbS reference materials by comparing thepropensity of localized or delocalized decays of sulfur 1s core hole states excited by X-rays.We show that charge transfer times in PbS quantum dots decrease with excitation energy andare similar at high excitation energy for quantum dots and non-quantized PbS. However, atlow excitation energies a distinct difference in charge transfer time is observed with thefastest charge transfer in non-quantized PbS and the slowest in the smallest quantum dots.Our observations can be explained by iodide ligands on the quantum dots creating a barrierfor charge transfer, which reduces the probability of interparticle transfer at low excitationenergies. The probability of intraparticle charge transfer is limited by the density of availablestates which we describe according to a wavefunction in a quantum well model. The strongerquantum confinement effect in smaller PbS quantum dots is manifested as longer chargetransfer times relative to the larger quantum dots at low excitation energies.

  • 13.
    Sloboda, Tamara
    et al.
    KTH Royal Inst Technol, Dept Chem, Div Appl Phys Chem, SE-10044 Stockholm, Sweden..
    Svanström, Sebastian
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Condensed Matter Physics of Energy Materials.
    Johansson, Fredrik
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Condensed Matter Physics of Energy Materials.
    Bryngelsson, Erik
    KTH Royal Inst Technol, Dept Chem, Div Appl Phys Chem, SE-10044 Stockholm, Sweden..
    García-Fernández, Alberto
    KTH Royal Inst Technol, Dept Chem, Div Appl Phys Chem, SE-10044 Stockholm, Sweden.
    Lindblad, Andreas
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Condensed Matter Physics of Energy Materials.
    Cappel, Ute B.
    KTH Royal Inst Technol, Dept Chem, Div Appl Phys Chem, SE-10044 Stockholm, Sweden..
    The impact of chemical composition of halide surface ligands on the electronic structure and stability of lead sulfide quantum dot materials2022In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 24, no 20, p. 12645-12657Article in journal (Refereed)
    Abstract [en]

    There is a high fundamental interest in the surface and bulk chemistry of quantum dot (QD) solids, as they have proven to be very promising materials in optoelectronic devices. The choice of surface ligands for quantum dots in solid devices determines many of the film properties, as the ligands influence for example the doping density, chemical stability and charge transport. Lead halide ligands have developed as the main ligand of choice for lead sulfide quantum dots, as they have been shown to passivate quantum dot surfaces and enhance the chemical stability. In this study, we successfully varied the ligand composition on the surface of PbS quantum dot films from pure lead iodide to pure lead bromide and investigated its influence on the chemical and electronic structure of the QD solids using hard X-ray photoelectron spectroscopy (HAXPES). Furthermore, we developed a surface treatment to prevent the surface oxidation of a bulk PbS reference sample. Through measurements of this sample and of lead halide reference samples, we were able to assign the contributions of different chemical bonding to the Pb 4f core level and of different atomic orbitals to the valence band spectral shape of the QD materials. Overall, we found that the valence band edge position was very similar for all different iodide:bromide ratios and that all investigated compositions were able to protect the quantum dot surfaces within solid films from oxidation. However, the ligand composition significantly influences the sample stability under X-rays. The iodide rich QD solids showed the highest stability with very little to no chemical changes over several hours of X-ray exposure, while the bromide rich QD solids changed already within the first hour of exposure.

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  • 14.
    Sloboda, Tamara
    et al.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Svanström, Sebastian
    Division of X-ray Photon Science, Department of Physics and Astronomy, Uppsala University, Box 516, SE-751 20, Uppsala, Sweden.
    Johansson, Fredrik O. L.
    Division of X-ray Photon Science, Department of Physics and Astronomy, Uppsala University, Box 516, SE-751 20, Uppsala, Sweden.
    Bryngelsson, Erik
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    García-Fernández, Alberto
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Lindblad, Andreas
    Division of X-ray Photon Science, Department of Physics and Astronomy, Uppsala University, Box 516, SE-751 20, Uppsala, Sweden.
    Cappel, Ute B.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    The impact of chemical composition of halide surface ligands on the electronic structure and stability of lead sulfide quantum dot materials2022In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 24, no 20, p. 12645-12657Article in journal (Refereed)
    Download full text (pdf)
    fulltext
  • 15.
    Sterling, Cody M.
    et al.
    Department of Physics, Stockholm University, AlbaNova University Center, SE-106 91 Stockholm, Sweden.
    Kamal, Chinnathambi
    Department of Physics, Stockholm University, AlbaNova University Center, SE-106 91 Stockholm, Sweden; Theory and Simulations Laboratory, Theoretical and Computational Physics Section, Raja Ramanna Centre for Advanced Technology, Indore 452013, India; Homi Bhabha National Institute, Training School Complex, Anushakti Nagar, Mumbai 400094, India, Anushakti Nagar.
    Garcia Fernandez, Alberto
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Man, Gabriel J.
    Condensed Matter Physics of Energy Materials, Division of X-ray Photon Science, Department of Physics and Astronomy, Uppsala University, Box 516, SE-75121 Uppsala, Sweden, Box 516; GJM Scientific Consulting, Fort Lee, New Jersey 07024, United States.
    Svanström, Sebastian
    Condensed Matter Physics of Energy Materials, Division of X-ray Photon Science, Department of Physics and Astronomy, Uppsala University, Box 516, SE-75121 Uppsala, Sweden, Box 516.
    Nayak, Pabitra K.
    Tata Institute of Fundamental Research, 36/P, Gopanpally Village, Serilingampally Mandal, Ranga Reddy District, Hyderabad 500046, India, 36/P, Gopanpally Village, Serilingampally Mandal, Ranga Reddy District.
    Butorin, Sergei M.
    Condensed Matter Physics of Energy Materials, Division of X-ray Photon Science, Department of Physics and Astronomy, Uppsala University, Box 516, SE-75121 Uppsala, Sweden, Box 516.
    Rensmo, Håkan
    Condensed Matter Physics of Energy Materials, Division of X-ray Photon Science, Department of Physics and Astronomy, Uppsala University, Box 516, SE-75121 Uppsala, Sweden, Box 516.
    Cappel, Ute B.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry. Division of Applied Physical Chemistry, Department of Chemistry, KTH - Royal Institute of Technology, SE-100 44 Stockholm, Sweden.
    Odelius, Michael
    Department of Physics, Stockholm University, AlbaNova University Center, SE-106 91 Stockholm, Sweden.
    Electronic Structure and Chemical Bonding in Methylammonium Lead Triiodide and Its Precursor Methylammonium Iodide2022In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 126, no 47, p. 20143-20154Article in journal (Refereed)
    Abstract [en]

    A detailed examination of the electronic structures of methylammonium lead triiodide (MAPI) and methylammonium iodide (MAI) is performed with ab initio molecular dynamics (AIMD) simulations based on density functional theory, and the theoretical results are compared to experimental probes. The occupied valence bands of a MAPI single crystal and MAI powder are probed with X-ray photoelectron spectroscopy, and the conduction bands are probed from the perspective of nitrogen K-edge X-ray absorption spectroscopy. Combined, the theoretical simulations and the two experimental techniques allow for a dissection of the electronic structure unveiling the nature of chemical bonding in MAPI and MAI. Here, we show that the difference in band gap between MAPI and MAI is caused chiefly by interactions between iodine and lead but also weaker interactions with the MA+counterions. Spatial decomposition of the iodine p levels allows for analysis of Pb-I σ bonds and πinteractions, which contribute to this effect with the involvement of the Pb 6p levels. Differences in hydrogen bonding between the two materials, seen in the AIMD simulations, are reflected in nitrogen valence orbital composition and in nitrogen K-edge X-ray absorption spectra.

  • 16.
    Sterling, Cody M.
    et al.
    Stockholm Univ, Dept Phys, SE-10691 Stockholm, Sweden..
    Kamal, Chinnathambi
    Stockholm Univ, Dept Phys, SE-10691 Stockholm, Sweden.;Raja Ramanna Ctr Adv Technol, Theory & Simulat Lab, HRDS, Indore 452013, Madhya Pradesh, India..
    Man, Gabriel J.
    Uppsala Univ, Dept Phys & Astron, SE-75120 Uppsala, Sweden..
    Nayak, Pabitra K.
    Tata Inst Fundamental Res, TIFR Ctr Interdisciplinary Sci, Hyderabad 500046, India..
    Simonov, Konstantin A.
    Uppsala Univ, Dept Phys & Astron, SE-75120 Uppsala, Sweden..
    Svanstrom, Sebastian
    Uppsala Univ, Dept Phys & Astron, SE-75120 Uppsala, Sweden..
    Garcia Fernandez, Alberto
    KTH, School of Engineering Sciences (SCI), Applied Physics.
    Huthwelker, Thomas
    Paul Scherrer Inst, Swiss Light Source, CH-5232 Villigen, Switzerland..
    Cappel, Ute B.
    KTH, School of Engineering Sciences (SCI), Applied Physics. KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Butorin, Sergei M.
    Uppsala Univ, Dept Phys & Astron, SE-75120 Uppsala, Sweden..
    Rensmo, Hakan
    Uppsala Univ, Dept Phys & Astron, SE-75120 Uppsala, Sweden..
    Odelius, Michael
    Stockholm Univ, Dept Phys, SE-10691 Stockholm, Sweden..
    Sensitivity of Nitrogen K-Edge X-ray Absorption to Halide Substitution and Thermal Fluctuations in Methylammonium Lead-Halide Perovskites2021In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 125, no 15, p. 8360-8368Article in journal (Refereed)
    Abstract [en]

    The performance of hybrid perovskite materials in solar cells crucially depends on their electronic properties, and it is important to investigate contributions to the total electronic structure from specific components in the material. In a combined theoretical and experimental study of CH3NH3PbI3-methylammonium lead triiodide (MAPI)-and its bromide cousin CH3NH3PbBr3 (MAPB), we analyze nitrogen K-edge (N Is-to-2p*) X-ray absorption (XA) spectra measured in MAPI and MAPB single crystals. This permits comparison of spectral features to the local character of unoccupied molecular orbitals on the CH3NH3+ (MA(+)) counterions and allows us to investigate how thermal fluctuations, hydrogen bonding, and halide-ion substitution influence the XA spectra as a measure of the local electronic structure. In agreement with the experiment, the simulated spectra for MAPI and MAPB show close similarity, except that the MAPB spectral features are blue-shifted by +0.31 eV. The shift is shown to arise from the intrinsic difference in the electronic structure of the two halide atoms rather than from structural differences between the materials. In addition, from the spectral sampling analysis of molecular dynamics simulations, clear correlations between geometric descriptors(N-C, N-H, and H center dot center dot center dot I/Br distances) and spectral features are identified and used to explain the spectral shapes.

  • 17. Svanström, S.
    et al.
    Garcia Fernandez, Alberto
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Jacobsson, T. J.
    Bidermane, I.
    Leitner, T.
    Sloboda, Tamara
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Man, G. J.
    Boschloo, G.
    Johansson, E. M. J.
    Rensmo, H.
    Cappel, Ute B.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    The Complex Degradation Mechanism of Copper Electrodes on Lead Halide Perovskites2022In: ACS Materials Science Au, E-ISSN 2694-2461, Vol. 2, no 3, p. 301-312Article in journal (Refereed)
    Abstract [en]

    Lead halide perovskite solar cells have reached power conversion efficiencies during the past few years that rival those of crystalline silicon solar cells, and there is a concentrated effort to commercialize them. The use of gold electrodes, the current standard, is prohibitively costly for commercial application. Copper is a promising low-cost electrode material that has shown good stability in perovskite solar cells with selective contacts. Furthermore, it has the potential to be self-passivating through the formation of CuI, a copper salt which is also used as a hole selective material. Based on these opportunities, we investigated the interface reactions between lead halide perovskites and copper in this work. Specifically, copper was deposited on the perovskite surface, and the reactions were followed in detail using synchrotron-based and in-house photoelectron spectroscopy. The results show a rich interfacial chemistry with reactions starting upon deposition and, with the exposure to oxygen and moisture, progress over many weeks, resulting in significant degradation of both the copper and the perovskite. The degradation results not only in the formation of CuI, as expected, but also in the formation of two previously unreported degradation products. The hope is that a deeper understanding of these processes will aid in the design of corrosion-resistant copper-based electrodes. 

  • 18. Svanström, Sebastian
    et al.
    Garcia Fernandez, Alberto
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Sloboda, Tamara
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Jacobsson, T. J.
    Rensmo, H.
    Cappel, Ute B.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    X-ray stability and degradation mechanism of lead halide perovskites and lead halides2021In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 23, no 21, p. 12479-12489Article in journal (Refereed)
    Abstract [en]

    Lead halide perovskites have become a leading material in the field of emerging photovoltaics and optoelectronics. Significant progress has been achieved in improving the intrinsic properties and environmental stability of these materials. However, the stability of lead halide perovskites to ionising radiation has not been widely investigated. In this study, we investigated the radiolysis of lead halide perovskites with organic and inorganic cations under X-ray irradiation using synchrotron based hard X-ray photoelectron spectroscopy. We found that fully inorganic perovskites are significantly more stable than those containing organic cations. In general, the degradation occurs through two different, but not mutually exclusive, pathways/mechanisms. One pathway is induced by radiolysis of the lead halide cage into halide salts, halogen gas and metallic lead and appears to be catalysed by defects in the perovskite. The other pathway is induced by the radiolysis of the organic cation which leads to formation of organic degradation products and the collapse of the perovskite structure. In the case of Cs0.17FA0.83PbI3, these reactions result in products with a lead to halide ratio of 1 : 2 and no formation of metallic lead. The radiolysis of the organic cation was shown to be a first order reaction with regards to the FA+ concentration and proportional to the X-ray flux density with a radiolysis rate constant of 1.6 × 10-18 cm2 per photon at 3 keV or 3.3 cm2 mJ-1. These results provide valuable insight for the use of lead halide perovskite based devices in high radiation environments, such as in space environments and X-ray detectors, as well as for investigations of lead halide perovskites using X-ray based techniques.

  • 19.
    Svanström, Sebastian
    et al.
    Div X ray Photon Sci, Dept Phys & Astron, Condensed Matter Phys Energy Mat, S-75120 Uppsala, Sweden..
    Garcia Fernandez, Alberto
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Sloboda, Tamara
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Jacobsson, T. Jesper
    Nankai Univ, Inst Photoelect Thin Film Devices & Technol, Coll Elect Informat & Opt Engn, Key Lab Photoelect Thin Film Devices & Technol Tia, Tianjin 300350, Peoples R China..
    Zhang, Fuguo
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Organic chemistry.
    Johansson, Fredrik O. L.
    Inst Methods & Instrumentat Synchrot Radiat Res FG, D-12489 Berlin, Germany.;Univ Potsdam, Inst Phys & Astron, D-14476 Potsdam, Germany..
    Kuhn, Danilo
    Inst Methods & Instrumentat Synchrot Radiat Res FG, D-12489 Berlin, Germany..
    Ceolin, Denis
    Synchrotron SOLEIL, Orme Merisiers, F-91192 Gif Sur Yvette, France..
    Rueff, Jean -Pascal
    Synchrotron SOLEIL, Orme Merisiers, F-91192 Gif Sur Yvette, France.;Sorbonne Univ, Lab Chim Phys Matie`re & Rayonnement, CNRS, F-75005 Paris, France..
    Sun, Licheng
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Organic chemistry. Dalian Univ Technol DUT, DUT KTH Joint Educ & Res Ctr Mol Devices, State Key Lab Fine Chem Inst Artificial Photosynth, Dalian, Peoples R China.;Westlake Univ, Ctr Artificial Photosynth Solar Fuels, Sch Sci, Hangzhou 310024, Peoples R China..
    Aitola, Kerttu
    Aalto Univ Sch Sci, Dept Appl Phys, New Energy Technol Grp, AALTO, Aalto 00076, Finland..
    Rensmo, Hakan
    Div X ray Photon Sci, Dept Phys & Astron, Condensed Matter Phys Energy Mat, S-75120 Uppsala, Sweden..
    Cappel, Ute B.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Direct Measurements of Interfacial Photovoltage and Band Alignment in Perovskite Solar Cells Using Hard X-ray Photoelectron Spectroscopy2023In: ACS Applied Materials and Interfaces, ISSN 1944-8244, E-ISSN 1944-8252, Vol. 15, no 9, p. 12485-12494Article in journal (Refereed)
    Abstract [en]

    A heterojunction is the key junction for charge extraction in many thin film solar cell technologies. However, the structure and band alignment of the heterojunction in the operating device are often difficult to predict from calculations and, due to the complexity and narrow thickness of the interface, are difficult to measure directly. In this study, we demonstrate a technique for direct measurement of the band alignment and interfacial electric field variations of a fully functional lead halide perovskite solar cell structure under operating conditions using hard X-ray photoelectron spectroscopy (HAXPES). We describe the design considerations required in both the solar cell devices and the measurement setup and show results for the perovskite, hole transport, and gold layers at the back contact of the solar cell. For the investigated design, the HAXPES measurements suggest that 70% of the photovoltage was generated at this back contact, distributed rather equally between the hole transport material/gold interface and the perovskite/hole transport material interface. In addition, we were also able to reconstruct the band alignment at the back contact at equilibrium in the dark and at open circuit under illumination.

  • 20.
    Svanström, Sebastian
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Condensed Matter Physics of Energy Materials.
    García Fernández, Alberto
    Kungliga Tekniska Högskolan.
    Jacobsson, T Jesper
    Bidermane, Ieva
    Leitner, Torsten
    Sloboda, Tamara
    Kungliga Tekniska Högskolan.
    Man, Gabriel
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Condensed Matter Physics of Energy Materials.
    Boschloo, Gerrit
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Physical Chemistry.
    Johansson, Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Physical Chemistry.
    Rensmo, Håkan
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Condensed Matter Physics of Energy Materials.
    Cappel, Ute B
    Kungliga Tekniska Högskolan.
    The complex degradation mechanism of copper electrodes on lead halide perovskiteIn: ACS Materials Science Au, E-ISSN 2694-2461Article in journal (Other academic)
  • 21.
    Svanström, Sebastian
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Condensed Matter Physics of Energy Materials.
    García Fernández, Alberto
    Division of Applied Physical Chemistry, Department of Chemistry, KTH - Royal Institute of Technology, SE-100 44 Stockholm, Sweden .
    Sloboda, Tamara
    Division of Applied Physical Chemistry, Department of Chemistry, KTH – Royal Institute of Technology, SE-100 44 Stockholm, Sweden.
    Jacobsson, T Jesper
    Young Investigator Group Hybrid Materials Formation and Scaling, Helmholtz-Zentrum Berlin für Materialen und Energie GmbH, Albert-Einstein Straße 16, 12489 Berlin, Germany.
    Rensmo, Håkan
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Condensed Matter Physics of Energy Materials.
    Cappel, Ute B.
    Division of Applied Physical Chemistry, Department of Chemistry, KTH – Royal Institute of Technology, SE-100 44 Stockholm, Sweden.
    X-ray stability and degradation mechanism of lead halide perovskites and lead halides.2021In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 23, no 21, p. 12479-12489Article in journal (Refereed)
    Abstract [en]

    Lead halide perovskites have become a leading material in the field of emerging photovoltaics and optoelectronics. Significant progress has been achieved in improving the intrinsic properties and environmental stability of these materials. However, the stability of lead halide perovskites to ionising radiation has not been widely investigated. In this study, we investigated the radiolysis of lead halide perovskites with organic and inorganic cations under X-ray irradiation using synchrotron based hard X-ray photoelectron spectroscopy. We found that fully inorganic perovskites are significantly more stable than those containing organic cations. In general, the degradation occurs through two different, but not mutually exclusive, pathways/mechanisms. One pathway is induced by radiolysis of the lead halide cage into halide salts, halogen gas and metallic lead and appears to be catalysed by defects in the perovskite. The other pathway is induced by the radiolysis of the organic cation which leads to formation of organic degradation products and the collapse of the perovskite structure. In the case of Cs0.17FA0.83PbI3, these reactions result in products with a lead to halide ratio of 1 : 2 and no formation of metallic lead. The radiolysis of the organic cation was shown to be a first order reaction with regards to the FA+ concentration and proportional to the X-ray flux density with a radiolysis rate constant of 1.6 × 10-18 cm2 per photon at 3 keV or 3.3 cm2 mJ-1. These results provide valuable insight for the use of lead halide perovskite based devices in high radiation environments, such as in space environments and X-ray detectors, as well as for investigations of lead halide perovskites using X-ray based techniques.

  • 22.
    Svanström, Sebastian
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Condensed Matter Physics of Energy Materials.
    García-Fernández, Alberto
    KTH Royal Inst Technol, Dept Chem, Div Appl Phys Chem, SE-10044 Stockholm, Sweden.
    Jacobsson, T. Jesper
    Helmholtz Zentrum Berlin Mat & Energie GmbH, Young Investigator Grp Hybrid Mat Format & Scalin, D-12489 Berlin, Germany..
    Bidermane, Ieva
    Uppsala Berlin Joint Lab Next Generat Photoelectr, D-12489 Berlin, Germany..
    Leitner, Torsten
    Uppsala Berlin Joint Lab Next Generat Photoelectr, D-12489 Berlin, Germany..
    Sloboda, Tamara
    KTH Royal Inst Technol, Dept Chem, Div Appl Phys Chem, SE-10044 Stockholm, Sweden..
    Man, Gabriel
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Condensed Matter Physics of Energy Materials.
    Boschloo, Gerrit
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Physical Chemistry.
    Johansson, Erik M. J.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Physical Chemistry.
    Rensmo, Håkan
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Condensed Matter Physics of Energy Materials.
    Cappel, Ute B.
    KTH Royal Inst Technol, Dept Chem, Div Appl Phys Chem, SE-10044 Stockholm, Sweden..
    The Complex Degradation Mechanism of Copper Electrodes on Lead Halide Perovskites2022In: ACS Materials Science Au, E-ISSN 2694-2461, Vol. 2, no 3, p. 301-312Article in journal (Refereed)
    Abstract [en]

    Lead halide perovskitesolar cells have reached power conversionefficiencies during the past few years that rival those of crystallinesilicon solar cells, and there is a concentrated effort to commercializethem. The use of gold electrodes, the current standard, is prohibitivelycostly for commercial application. Copper is a promising low-costelectrode material that has shown good stability in perovskite solarcells with selective contacts. Furthermore, it has the potential tobe self-passivating through the formation of CuI, a copper salt whichis also used as a hole selective material. Based on these opportunities,we investigated the interface reactions between lead halide perovskitesand copper in this work. Specifically, copper was deposited on theperovskite surface, and the reactions were followed in detail usingsynchrotron-based and in-house photoelectron spectroscopy. The resultsshow a rich interfacial chemistry with reactions starting upon depositionand, with the exposure to oxygen and moisture, progress over manyweeks, resulting in significant degradation of both the copper andthe perovskite. The degradation results not only in the formationof CuI, as expected, but also in the formation of two previously unreporteddegradation products. The hope is that a deeper understanding of theseprocesses will aid in the design of corrosion-resistant copper-basedelectrodes.

    Download full text (pdf)
    fulltext
  • 23.
    Svanström, Sebastian
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Condensed Matter Physics of Energy Materials.
    García-Fernández, Alberto
    Kungliga Tekniska Högskolan.
    Sloboda, Tamara
    Kungliga Tekniska Högskolan.
    Jacobsson, T Jesper
    Zheng, Fuguo
    Kungliga Tekniska Högskolan.
    Johansson, Fredrik
    Universität Potsdam.
    Kühn, Danilo
    Ceolin, Denis
    Synchrotron SOLEIL.
    Rueff, Jean-Pascal
    Synchrotron SOLEIL.
    Licheng, Sun
    Kungliga Tekniska Högskolan.
    Aitola, Kerttu
    Aalto University.
    Rensmo, Håkan
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Condensed Matter Physics of Energy Materials.
    Cappel, Ute B.
    Kungliga Tekniska Högskolan.
    Direct measurements of interfacial photovoltage and band alignment in perovskite solar cells using hard X-ray photoelectron spectroscopy2023In: ACS Applied Materials and Interfaces, ISSN 1944-8244, E-ISSN 1944-8252, Vol. 15, no 9, p. 12485-12494Article in journal (Refereed)
    Abstract [en]

    A heterojunction is the key junction for charge extraction in many thin film solar cell technologies. However, the structure and band alignment of the heterojunction in the operating device are often difficult to predict from calculations and, due to the complexity and narrow thickness of the interface, are difficult to measure directly. In this study, we demonstrate a technique for direct measurement of the band alignment and interfacial electric field variations of a fully functional lead halide perovskite solar cell structure under operating conditions using hard X-ray photoelectron spectroscopy (HAXPES). We describe the design considerations required in both the solar cell devices and the measurement setup and show results for the perovskite, hole transport, and gold layers at the back contact of the solar cell. For the investigated design, the HAXPES measurements suggest that 70% of the photovoltage was generated at this back contact, distributed rather equally between the hole transport material/gold interface and the perovskite/hole transport material interface. In addition, we were also able to reconstruct the band alignment at the back contact at equilibrium in the dark and at open circuit under illumination.

    Download full text (pdf)
    fulltext
1 - 23 of 23
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